\chapter{Benchmarks}

In this chapter, \brahms performances are tested, for various systems, using different processors/compilers. The integration timestep is 15\,fs. 

\section{Single processor}

\subsection{Water systems}

\begin{table}[h]
\begin{center}
%\vspace{14pt}
\begin{tabular}{r|c|c} % put @{} if you want to eliminate horizontal space between columns
Processor & Compiler (flags) & Sampling speed \\ 
\hline
%(My new desktop) 
Intel Xeon X5680 @3.33\,GHz & Intel (-fast) & 8.7\,ns/day\\
& Gcc (-O3) & 7.1\,ns/day\\
(Half load 12/24 50\,\% CPU) & Intel (-fast) & 8.7\,ns/day\\ %2m28s
(Full load 24/24 100\,\% CPU) & Intel (-fast) & 5.9\,ns/day\\ %3m41s
\hline
%(My old desktop)
Intel Q9550  @2.83\,GHz (Full load 4/4 100\,\% CPU) & Intel (-fast)& 7.3\,ns/day\\ % 2m58s
%& Gcc (-O3) & \,ns/day\\ 
\hline
%(My old desktop) 
%Intel Core2 @2.83\,GHz&Gcc (-O3)& 3.9\,ns/day\\ 
%\hline
%(Iridis head-node) 
Intel Xeon E5530 @2.40\,GHz & Intel (-fast) & 6.9\,ns/day\\ %3m09s
& Gcc (-O3) & 5.6\,ns/day\\
\hline
%(polito cluster dmalice)
Intel Xeon X7350  @2.93\,GHz& Intel (-fast)& 6.3\,ns/day\\ % 3m26s
& Gcc (-O3) & 4.6\,ns/day\\ %4m39s
%\hline
%(1 Iridis compute-node, 6 concurrent jobs) 
%Intel Nehalem @2.27\,Ghz & Intel (-fast)& 4.3\,ns/day\\
%& Gcc (-O3) &3.2\,ns/day
\end{tabular}
\caption[Brahms performances, 23328 water molecules]{Brahms performances. 23328 water molecules, 0.9\,nm cutoff.}
\label{tab:bench23328wats}  
\end{center}
\end{table}

\subsection{Hydrated lipid bilayers}

\begin{table}[h]
\begin{center}
%\vspace{14pt}
\begin{tabular}{r|c|l} % put @{} if you want to eliminate horizontal space between columns
Processor & Compiler (flags) & Sampling speed \\ 
\hline
%(My new desktop) 
Intel Xeon X5680 @3.33\,GHz & Intel (-fast) & 8.4\,ns/day (6.5\,steps/s)\\
& Gcc (-O3) & 6.6\,ns/day (5.1\,steps/s)\\
(Half load 12/24 50\,\% CPU) & Intel (-fast) & 8.3\,ns/day\\ %2m35s
(Full load 24/24 100\,\% CPU) & Intel (-fast) & 5.8\,ns/day\\ %3m44s
\hline
%(My old desktop)
Intel Q9550  @2.83\,GHz (Full load 4/4 100\,\% CPU) & Intel (-fast)& 7.0\,ns/day\\ % 3m5s
%& Gcc (-O3) & \,ns/day\\ 
\hline
%(Iridis head-node) 
Intel Xeon E5530 @2.40\,GHz & Intel (-fast) & 6.5\,ns/day\\ %3m18s
& Gcc (-O3) & 4.8\,ns/day\\
\hline
%(polito cluster dmalice)
Intel Xeon X7350  @2.93\,GHz& Intel (-fast)& 5.9\,ns/day\\ % 3m41s
& Gcc (-O3) & 4.4\,ns/day\\ %4m53s
%\hline
%(1 Iridis compute-node, 2 concurrent jobs) 
%Intel Nehalem @2.27\,Ghz & Intel (-fast)& 3.9\,ns/day\\
%& Gcc (-O3) & 2.9\,ns/day\\
\end{tabular}
\caption[Brahms performances, 512 lipids, 16810 waters]{Brahms performances. 512 lipids, 16810 waters (24490 sites total). Lipid-lipid \& lipid-water cutoff: 1.2\,nm. Water-water cutoff: 0.9\,nm.}
\label{tab:bench512lips}  
\end{center}
\end{table}

\begin{table}[h]
\begin{center}
%\vspace{14pt}
\begin{tabular}{r|c|c} % put @{} if you want to eliminate horizontal space between columns
Processor & Compiler (flags) & Sampling speed \\ 
\hline
Intel Xeon X5680 @3.33\,GHz & Intel (-fast) & 5.5\,ns/day\\
\end{tabular}
\caption[Brahms performances, 1058 lipids, 16000]{Brahms performances. 1058 lipids, 16000 waters (31870 sites total). Lipid-lipid \& lipid-water cutoff: 1.2\,nm. Water-water cutoff: 0.9\,nm.}
\label{tab:bench1058lips}  
\end{center}
\end{table}
